45 |
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virtual void parse(const std::string& filename = "DUFF.frc"); |
46 |
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47 |
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private: |
48 |
– |
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48 |
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enum ParseState { |
49 |
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AtomTypeSection, |
50 |
+ |
DirectionalAtomTypeSection, |
51 |
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BondTypeSection, |
52 |
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BendTypeSection, |
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TorsionTypeSection, |
56 |
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57 |
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ParseState getSection(const std::string& section); |
58 |
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59 |
< |
void parseAtomType(const std::string& line, int lineNo); |
59 |
> |
void parseAtomType(const std::string& line, int lineNo, int& ident); |
60 |
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void parseBondType(const std::string& line, int lineNo); |
61 |
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void parseBendType(const std::string& line, int lineNo); |
62 |
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void parseTorsionType(const std::string& line, int lineNo); |